BMRB Entry 34112

Name: Solution structure of ComGC from Streptococcus pneumoniae
Published: 2017-06-30

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PDB ID: 5nca
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34112
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution structure of ComGC from Streptococcus pneumoniae PubMed: 28659339

Deposition date: 2017-03-03 Original release date: 2017-06-30

Authors: Erlendsson, S.; Schmeider, P.; Lichtenberg, C.; Teilum, K.; Akbey, U.

Citation: Muschiol, Sandra; Erlendsson, Simon; Aschtgen, Marie-Stephanie; Oliveira, Vitor; Schmieder, Peter; de Lichtenberg, Casper; Teilum, Kaare; Boesen, Thomas; Akbey, Umit; Henriques-Normark, Birgitta. "Structure of the competence pilus major pilin ComGC in Streptococcus pneumoniae." J. Biol. Chem. 292, 14134-14146 (2017).

Assembly members:
entity_1, polymer, 69 residues, 7697.498 Da.

Natural source: Common Name: Streptococcus pneumoniae Taxonomy ID: 1313 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptococcus pneumoniae

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):
entity_1: TKQKEAVNDKGKAAVVKVVE SQAELYSLEKNEDASLRKLQ ADGRITEEQAKAYKEYNDKN GGANRKVND

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1
- spectral_peak_list_2

Data type	Count
13C chemical shifts	236
15N chemical shifts	61
1H chemical shifts	342

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 69 residues - 7697.498 Da.

1

THR

LYS

GLN

LYS

GLU

ALA

VAL

ASN

ASP

LYS

2

GLY

LYS

ALA

VAL

LYS

VAL

GLU

3

SER

GLN

ALA

GLU

LEU

TYR

SER

LEU

GLU

LYS

4

ASN

GLU

ASP

ALA

SER

LEU

ARG

LYS

LEU

GLN

5

ALA

ASP

GLY

ARG

ILE

THR

GLU

GLN

ALA

6

LYS

ALA

TYR

LYS

GLU

TYR

ASN

ASP

LYS

ASN

7

GLY

ALA

ASN

ARG

LYS

VAL

ASN

ASP

Samples:

sample_1: ComGC, [U-13C; U-15N], 900 uM; DSS 0.25 mM; NaCl 50 mM; Tris 50 mM

sample_2: ComGC, [U-13C; U-15N], 500 uM; DSS 0.25 mM; Hexanol/PEG 4%; NaCl 50 mM; Tris 50 mM

sample_conditions_1: ionic strength: 50 mM; pH: 7.5; pressure: 1 Pa; temperature: 283 K

sample_conditions_2: ionic strength: 50 mM; pH: 7.5; pressure: 1 Pa; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
HSQC IPAP	sample_2	anisotropic	sample_conditions_2
CC_CO_NH	sample_1	isotropic	sample_conditions_1
HCC_CO_NH	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
15N-TOCSY-HSQC	sample_1	isotropic	sample_conditions_1
13C-TOCSY-HSQC	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1

Software:

CNS, Brunger A. T. et.al. - refinement

NMR spectrometers:

Bruker AVIII 600 MHz
Varian DD2 800 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts